Geometry & MOs

Info

ID:	443793
PubChem CID:	135259999
Reduced:	ON2C27H30 (1)
Stoich.:	AB2C27D30 (1)
Weight, g/mol:	229.09636
ΔH_f, kcal/mol:	18.61
Dipole, Da:	1.79
IP(EA), eV:	-8.9(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-aminotriazol-2-yl)methyl]-2-methoxybenzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)CC2=CC(=CC=C2)C3=CC=CC=C3)C)CC4=CC=CC=C4

DOS

IR

Vibrations